Thanks this is exactly what I wanted to confirm. Also, when working with BoltzTraP2, on 1D and 2D systems the combinations of either NA=1 (in 1D cases) or NA=NC=1 (in 2D cases) with NB>1 while keeping the offset to 0 resulted in an error saying " zero-size array to reduction operation minimum which has no identity." Any idea of what this would represent? — PBH 9 hours ago

The offset should be declared a "real" by suffixing it with ".", i.e. 0. where the dot is important! As for 1D and 2D, yes, in those cases you need only 1 k-point along those lattices. — zeroth 8 hours ago

Yes. I have defined the offset as "0." However assigning 1k-point along the non-periodic dimensions yield the earlier mentioned error. — PBH 7 hours ago

Could you show the full input? You must be doing something wrong. — zeroth 5 hours ago

where does the error come from? Siesta or BoltzTrap2? In case it is BoltzTrap2, then I have no idea, please refer to BoltzTrap2 manual and details. Probably they have some constraint on the order of non-periodic directions... — zeroth 4 hours ago

Yes the error comes from BoltzTraP2. However I did not manage to find anything from their user forum, and as per my understanding there is no manual published for BoltzTraP2. — PBH 4 hours ago

Ok, I really have no idea. Just tried to search their code base here: gitlab.com/sousaw/BoltzTraP2 to no avail, I don't even know if this is their development site, no commit for more than a year. — zeroth 2 hours ago

Thanks this is exactly what I wanted to confirm. Also, when working with BoltzTraP2, on 1D and 2D systems the combinations of either NA=1 (in 1D cases) or NA=NC=1 (in 2D cases) with NB>1 while keeping the offset to 0 resulted in an error saying " zero-size array to reduction operation minimum which has no identity." Any idea of what this would represent? — PBH 9 hours ago